SUMMARY OF  PM7 CALCULATION, Site No: 31033

                                                       MOPAC2016 (Version: 20.015M)
                                                       Sat Mar  7 00:47:41 2020
                                                       No. of days remaining = 315

           Empirical Formula: O48 As32  =    80 atoms

 MERS=(1,2,2) GNORM=4
 Claudetite (As2O3)
 h=-157.1  hr=wikip


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -2847.92174 KCAL/MOL =  -11915.70457 KJ/MOL
          H.o.F. per unit cell    =       -177.99511 KCAL, for  16 unit cells
          TOTAL ENERGY            =     -18324.92053 EV
          ELECTRONIC ENERGY       =  -49531773.89428 EV
          CORE-CORE REPULSION     =   49513448.97375 EV

          VOLUME OF UNIT CELL     =        253.723 CUBIC ANGSTROMS

          DENSITY                 =          5.179 GRAMS/CC
                              A   =         12.749 ANGSTROMS
                              B   =          5.980 ANGSTROMS
                              C   =          3.337 ANGSTROMS
                            ALPHA =         90.013 DEGREES
                            BETA  =         93.160 DEGREES
                            GAMMA =         87.377 DEGREES


          VOLUME OF CLUSTER       =       1014.89331 ANGSTROMS**3 =  611.183 CM**3/MOLE

          GRADIENT NORM           =        380.39912 = 42.52991 PER ATOM
          NO. OF FILLED LEVELS    =        224
          IONIZATION POTENTIAL    =          4.851773 EV
          HOMO LUMO ENERGIES (EV) =         -4.852  0.353
          MOLECULAR WEIGHT        =       3165.4624
           Pressure required to constrain translation vectors
           Tv(  81)  Pressure:  -2.29 GPa
           Tv(  82)  Pressure:  -5.22 GPa
           Tv(  83)  Pressure: -11.13 GPa
          SCF CALCULATIONS        =        107
          WALL-CLOCK TIME         =  1 HOUR 17 MINUTES AND 38.734 SECONDS
          COMPUTATION TIME        =  3 HOURS 21 MINUTES AND 45.300 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,2,2) GNORM=4
 Claudetite (As2O3)
 h=-157.1  hr=wikip
 As     0.80961718 +1  -0.34132431 +1   1.13640898 +1
 As    -0.55749538 +1   6.06082391 +1   0.80577404 +1
  O    -0.39794973 +1   4.29877260 +1   0.51148707 +1
  O     1.14337884 +1   6.35026649 +1   1.79989242 +1
  O    -0.68120266 +1   2.20050410 +1  -1.62541394 +1
 As     1.29927266 +1   5.83017935 +1   3.70678631 +1
  O    -2.10865984 +1   2.04113089 +1   1.36515268 +1
  O    -0.70072536 +1   6.40880207 +1  -1.15664095 +1
 As    -0.59272515 +1   2.58157963 +1   0.30029601 +1
 As    -2.39441275 +1   2.35824294 +1  -2.62036276 +1
  O     1.43240847 +1   4.13561325 +1   3.55346266 +1
 As     2.51749687 +1  -3.77574324 +1   3.83278212 +1
 As     2.62064915 +1  -0.32926921 +1   4.03296817 +1
  O     2.40333452 +1  -2.03721251 +1   3.94355143 +1
  O     0.90137021 +1  -0.03121089 +1   3.10906020 +1
  O    -0.93427615 +1  -4.27387368 +1  -0.07831025 +1
  O     1.04031027 +1  -4.25065486 +1   2.76015389 +1
  O     2.45529261 +1   0.12429596 +1   0.11997388 +1
 As     0.71159066 +1  -3.82948370 +1   0.88273983 +1
  O     0.73871499 +1  -2.07724738 +1   1.18352587 +1
 As     0.51491981 +1  -0.08436916 +1  -4.84065584 +1
 As    -0.71510918 +1   6.25461611 +1  -5.13363269 +1
  O    -0.70742661 +1   4.52773787 +1  -5.46378436 +1
  O     1.01094504 +1   6.49645007 +1  -4.14675319 +1
  O    -0.96836074 +1   2.56978763 +1  -7.57428408 +1
 As     0.94597615 +1   6.07183186 +1  -2.21472746 +1
  O    -2.43577963 +1   2.36189583 +1  -4.58107937 +1
  O    -0.80309640 +1   6.70614862 +1  -7.03501452 +1
 As    -0.89007103 +1   2.79971386 +1  -5.65722733 +1
 As    -2.65259557 +1   2.71796104 +1  -8.57374361 +1
  O     0.97263352 +1   4.31916115 +1  -2.44722632 +1
 As     2.25105192 +1  -3.50069475 +1  -2.15259639 +1
 As     2.35962314 +1   0.00758751 +1  -1.87632610 +1
  O     2.23089684 +1  -1.76130255 +1  -2.00471170 +1
  O     0.66737496 +1   0.28959075 +1  -2.90369402 +1
  O    -1.04935547 +1  -4.05160105 +1  -6.08126943 +1
  O     0.63597876 +1  -3.88793720 +1  -3.11592136 +1
  O     2.11170175 +1   0.34378752 +1  -5.86102163 +1
 As     0.50363902 +1  -3.56381804 +1  -5.03376753 +1
  O     0.40763004 +1  -1.81898021 +1  -4.88893175 +1
 As     4.16847184 +1  -0.19185099 +1   1.04682810 +1
 As     2.74003459 +1   6.17970234 +1   0.69115139 +1
  O     2.75477329 +1   4.42227067 +1   0.42697560 +1
  O     4.31737293 +1   6.61658411 +1   1.73440341 +1
  O     2.57923917 +1   2.26914504 +1  -1.66082007 +1
 As     4.56900861 +1   6.11185592 +1   3.64997810 +1
  O     1.07253406 +1   2.22218675 +1   1.23474018 +1
  O     2.55558896 +1   6.51586017 +1  -1.25962172 +1
 As     2.71522958 +1   2.69457065 +1   0.26576534 +1
 As     0.90774663 +1   2.58412450 +1  -2.73124942 +1
  O     4.53762865 +1   4.33034887 +1   3.31964409 +1
 As     5.75889020 +1  -3.75000044 +1   3.75526128 +1
 As     5.92159949 +1  -0.29331939 +1   3.99686447 +1
  O     5.68281809 +1  -1.99678310 +1   3.87551766 +1
  O     4.31577515 +1   0.18137472 +1   3.01307130 +1
  O     2.31191036 +1  -3.87349789 +1  -0.21754865 +1
  O     4.06226917 +1  -4.08368410 +1   2.74511793 +1
  O     5.70461920 +1   0.23776759 +1  -0.06377319 +1
 As     3.98624993 +1  -3.66916345 +1   0.79566733 +1
  O     4.04050009 +1  -1.91910773 +1   1.05733829 +1
 As     3.80474110 +1   0.03584632 +1  -4.95320518 +1
 As     2.54799124 +1   6.44352658 +1  -5.31262687 +1
  O     2.55808616 +1   4.66953232 +1  -5.59384450 +1
  O     4.08007648 +1   6.93664551 +1  -4.22859810 +1
  O     2.30505328 +1   2.59499217 +1  -7.69341695 +1
 As     4.23109614 +1   6.43950125 +1  -2.32325750 +1
  O     0.85419489 +1   2.46095509 +1  -4.75505091 +1
  O     2.40286288 +1   6.81583652 +1  -7.20081568 +1
 As     2.42935146 +1   2.96773074 +1  -5.76701256 +1
 As     0.62540543 +1   2.99767412 +1  -8.68571640 +1
  O     4.26160462 +1   4.69369209 +1  -2.54015156 +1
 As     5.55800594 +1  -3.41322484 +1  -2.33102154 +1
 As     5.63381626 +1   0.10047053 +1  -2.01414788 +1
  O     5.47263510 +1  -1.61906895 +1  -2.17021149 +1
  O     3.93739083 +1   0.43056107 +1  -3.02596319 +1
  O     2.06930951 +1  -3.63371922 +1  -6.12552360 +1
  O     3.84746457 +1  -3.77278374 +1  -3.24534891 +1
  O     5.35077953 +1   0.49668304 +1  -5.98669300 +1
 As     3.74967137 +1  -3.42683072 +1  -5.17761653 +1
  O     3.66054237 +1  -1.68979921 +1  -5.02624394 +1
 Tv    -0.20168761 +1 -12.69944678 +1  -1.10583760 +1
 Tv    -0.53212392 +1   0.49838424 +1 -11.93687756 +1
 Tv     6.66133076 +1   0.28816051 +1  -0.28338206 +1